Structure of PDB 4dsy Chain D Binding Site BS02

Receptor Information

>4dsy Chain D (length=426) Species: 3885 (Phaseolus vulgaris)

KNRDMPLDSDVFRVPPGYNAPQQVHITQGDLVGRAMIISWVTMDEPGSSA
VRYWSEKNGRKRIAKGKMSTYRFFNYSSGFIHHTTIRKLKYNTKYYYEVG
LRNTTRRFSFITPPQTGLDVPYTFGLIGDLGQSFDSNTTLSHYELSPKKG
QTVLFVGDLSYADRYPNHDNVRWDTWGRFTERSVAYQPWIWTAGNHEIEF
APEINETEPFKPFSYRYHVPYEASQSTSPFWYSIKRASAHIIVLSSYSAY
GRGTPQYTWLKKELRKVKRSETPWLIVLMHSPLYNSYNHHFMEGEAMRTK
FEAWFVKYKVDVVFAGHVHAYERSERVSNIAYKITNGLCTPVKDQSAPVY
ITIGDAGNYGVIDSNMIQPQPEYSAFREASFGHGMFDIKNRTHAHFSWNR
NQDGVAVEADSVWFFNRHWYPVDDST

Ligand information

• Ligand ID: FE
• InChI: InChI=1S/Fe/q+3
• InChIKey: VTLYFUHAOXGGBS-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  CACTVS 3.341
  OpenEye OEToolkits 1.5.0: [Fe+3]
• Formula: Fe
• Name: FE (III) ION
• DrugBank: DB13949
• PDB chain: 4dsy Chain D Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4dsy Identification of purple acid phosphatase inhibitors by fragment-based screening: promising new leads for osteoporosis therapeutics.
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): D135 D164 Y167 H325
• Binding residue (residue number reindexed from 1): D129 D158 Y161 H319
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D135 D164 Y167 N201 H202 H286 H295 H296 H323 H325
• Catalytic site (residue number reindexed from 1): D129 D158 Y161 N195 H196 H280 H289 H290 H317 H319
• Enzyme Commision number: 3.1.3.2: acid phosphatase.

Gene Ontology

Molecular Function

• GO:0003993 acid phosphatase activity
• GO:0008199 ferric iron binding
• GO:0008270 zinc ion binding
• GO:0016787 hydrolase activity
• GO:0046872 metal ion binding

Cellular Component

• GO:0005576 extracellular region

External links

• PDB: RCSB:4dsy, PDBe:4dsy, PDBj:4dsy
• PDBsum: 4dsy
• PubMed: 22943065
• UniProt: P80366|PPAF_PHAVU Fe(3+)-Zn(2+) purple acid phosphatase